The ethylene glycol, CH2OH-CH2OH, decomposition mechanism, occurring on a subnanometric palladium cluster shaped by 12 atoms, was investigated by means of density functional theory. Different reaction routes were identified leading to H2 and CO. The whole reaction network was analyzed, framing the results within the graph theory. The possible decomposition pathways were discussed and compared, allowing one to draw a whole picture of all the parallel, possibly competitive, routes that starting from CH2OH-CH2OH originate H2 and CO.
Cortese, R., Schimmenti, R., Ferrante, F., Prestianni, A., Decarolis, D., Duca, D. (2017). Graph-Based Analysis of Ethylene Glycol Decomposition on a Palladium Cluster. JOURNAL OF PHYSICAL CHEMISTRY. C, 121(25), 13606-13616 [10.1021/acs.jpcc.7b00850].
Graph-Based Analysis of Ethylene Glycol Decomposition on a Palladium Cluster
CORTESE, Remedios;SCHIMMENTI, ROBERTO;FERRANTE, Francesco;PRESTIANNI, Antonio;DUCA, Dario
2017-01-01
Abstract
The ethylene glycol, CH2OH-CH2OH, decomposition mechanism, occurring on a subnanometric palladium cluster shaped by 12 atoms, was investigated by means of density functional theory. Different reaction routes were identified leading to H2 and CO. The whole reaction network was analyzed, framing the results within the graph theory. The possible decomposition pathways were discussed and compared, allowing one to draw a whole picture of all the parallel, possibly competitive, routes that starting from CH2OH-CH2OH originate H2 and CO.
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